3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C68H77N13O13S4 — CID 157379089

IUPAC3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCc4cccc(N)c4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.NCc1cccc(N)c1
InChIInChI=1S/C31H36N6O5S2.C30H31N5O8S2.C7H10N2/c1-19(2)42-30(39)36-23-11-9-21(10-12-23)28-33-18-26(43-28)25-14-13-24(16-27(25)44(40,41)37-31(3,4)5)35-29(38)34-17-20-7-6-8-22(32)15-20;1-18(2)42-28(36)32-20-8-6-19(7-9-20)27-31-17-25(44-27)24-15-10-21(16-26(24)45(40,41)34-30(3,4)5)33-29(37)43-23-13-11-22(12-14-23)35(38)39;8-5-6-2-1-3-7(9)4-6/h6-16,18-19,37H,17,32H2,1-5H3,(H,36,39)(H2,34,35,38);6-18,34H,1-5H3,(H,32,36)(H,33,37);1-4H,5,8-9H2
InChIKeyBKQWYQNRCUPBIB-UHFFFAOYSA-N
MW1412.71 g/mol
LogP14.17
Rot. Bonds19

About 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 157379089) has the molecular formula C68H77N13O13S4 and a molecular weight of 1412.71 g/mol. Its IUPAC name is 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID157379089
Molecular FormulaC68H77N13O13S4
Molecular Weight1412.71 g/mol
Exact Mass1411.46
IUPAC Name3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCc4cccc(N)c4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.NCc1cccc(N)c1
InChIInChI=1S/C31H36N6O5S2.C30H31N5O8S2.C7H10N2/c1-19(2)42-30(39)36-23-11-9-21(10-12-23)28-33-18-26(43-28)25-14-13-24(16-27(25)44(40,41)37-31(3,4)5)35-29(38)34-17-20-7-6-8-22(32)15-20;1-18(2)42-28(36)32-20-8-6-19(7-9-20)27-31-17-25(44-27)24-15-10-21(16-26(24)45(40,41)34-30(3,4)5)33-29(37)43-23-13-11-22(12-14-23)35(38)39;8-5-6-2-1-3-7(9)4-6/h6-16,18-19,37H,17,32H2,1-5H3,(H,36,39)(H2,34,35,38);6-18,34H,1-5H3,(H,32,36)(H,33,37);1-4H,5,8-9H2
InChIKeyBKQWYQNRCUPBIB-UHFFFAOYSA-N
XLogP14.17
TPSA395.44 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.71
LogP ≤ 514.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine
CID 158374402
(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 162067569
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411819
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 159493314
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411969
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
CID 157355184
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539258
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate
CID 142516766
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539257

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 157379089) is 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCc4cccc(N)c4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.NCc1cccc(N)c1.
What is the InChIKey of 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is BKQWYQNRCUPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S2.C30H31N5O8S2.C7H10N2/c1-19(2)42-30(39)36-23-11-9-21(10-12-23)28-33-18-26(43-28)25-14-13-24(16-27(25)44(40,41)37-31(3,4)5)35-29(38)34-17-20-7-6-8-22(32)15-20;1-18(2)42-28(36)32-20-8-6-19(7-9-20)27-31-17-25(44-27)24-15-10-21(16-26(24)45(40,41)34-30(3,4)5)33-29(37)43-23-13-11-22(12-14-23)35(38)39;8-5-6-2-1-3-7(9)4-6/h6-16,18-19,37H,17,32H2,1-5H3,(H,36,39)(H2,34,35,38);6-18,34H,1-5H3,(H,32,36)(H,33,37);1-4H,5,8-9H2.
What are the key properties of 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 1412.71 g/mol, XLogP of 14.17, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 157379089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).